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ASINEX-ZINC00226440

 MMsINC code: MMs00094391
Type: Ionized
Formula: C13H19N4+
SMILES:   [NH+]1(CCN(CC1)c1[nH]c2cc(ccc2n1)C)C
InChI:   InChI=1/C13H18N4/c1-10-3-4-11-12(9-10)15-13(14-11)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.323 g/mol  logS: -2.82999  SlogP: 0.20602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395127  Sterimol/B1: 2.92666  Sterimol/B2: 3.0625  Sterimol/B3: 3.70874
  Sterimol/B4: 5.12636  Sterimol/L: 15.6255 
 
 Surface and Volume Properties
  Accessible surface: 476.313  Positive charged surface: 380.154  Negative charged surface: 96.159  Volume: 241
  Hydrophobic surface: 372.582  Hydrophilic surface: 103.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00094389
ASINEX-ZINC00226440